2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C53H56N4O16 — CID 145446955

About 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 145446955) has the molecular formula C53H56N4O16 and a molecular weight of 1005.04 g/mol. Its IUPAC name is 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 145446955
• Molecular Formula: C53H56N4O16
• Molecular Weight: 1005.04 g/mol
• Exact Mass: 1004.37
• IUPAC Name: 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2OC(=O)NCCOC(=O)C(=C)C)c(OC(=O)NCCOC(=O)C(=C)C)c1
• InChI: InChI=1S/C53H56N4O16/c1-32(2)46(58)66-26-22-54-50(62)70-39-18-20-41(43(30-39)72-52(64)56-24-28-68-48(60)34(5)6)45(38-16-14-37(15-17-38)36-12-10-9-11-13-36)42-21-19-40(71-51(63)55-23-27-67-47(59)33(3)4)31-44(42)73-53(65)57-25-29-69-49(61)35(7)8/h9-21,30-31,45H,1,3,5,7,22-29H2,2,4,6,8H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)
• InChIKey: YCRFMYRZLOITBF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 258.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.04
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 145446955) is 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2OC(=O)NCCOC(=O)C(=C)C)c(OC(=O)NCCOC(=O)C(=C)C)c1.

What is the InChIKey of 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is YCRFMYRZLOITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N4O16/c1-32(2)46(58)66-26-22-54-50(62)70-39-18-20-41(43(30-39)72-52(64)56-24-28-68-48(60)34(5)6)45(38-16-14-37(15-17-38)36-12-10-9-11-13-36)42-21-19-40(71-51(63)55-23-27-67-47(59)33(3)4)31-44(42)73-53(65)57-25-29-69-49(61)35(7)8/h9-21,30-31,45H,1,3,5,7,22-29H2,2,4,6,8H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65).

What are the key properties of 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?

2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1005.04 g/mol, XLogP of 7.36, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145446955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).